REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pak_1_A DATA FIRST_RESID 128 DATA SEQUENCE KcTSDQDEQF IPKGcSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 128 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 128 K C 0.000 176.583 176.600 -0.028 0.000 0.988 128 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 128 K CB 0.000 32.502 32.500 0.004 0.000 1.064 129 c N 0.501 119.078 118.600 -0.038 0.000 2.496 129 c HA -0.063 4.443 4.570 -0.106 0.000 0.281 129 c C -0.262 173.803 174.090 -0.041 0.000 1.250 129 c CA 1.064 57.355 56.329 -0.063 0.000 1.717 129 c CB 0.348 42.825 42.510 -0.055 0.000 2.082 129 c HN 0.596 8.810 8.230 -0.027 0.000 0.472 130 T N -3.350 111.198 114.554 -0.009 0.000 2.729 130 T HA 0.045 4.418 4.350 0.038 0.000 0.296 130 T C -0.020 174.700 174.700 0.033 0.000 0.928 130 T CA -0.209 61.903 62.100 0.021 0.000 1.045 130 T CB 0.129 69.007 68.868 0.018 0.000 0.902 130 T HN -0.470 7.763 8.240 -0.013 0.000 0.500 131 S N 6.448 122.185 115.700 0.063 0.000 2.348 131 S HA -0.141 4.356 4.470 0.045 0.000 0.219 131 S C 0.174 174.801 174.600 0.045 0.000 1.033 131 S CA 2.102 60.338 58.200 0.061 0.000 0.974 131 S CB 0.521 63.776 63.200 0.092 0.000 0.868 131 S HN 0.569 8.933 8.310 0.090 0.000 0.459 132 D N 2.641 123.070 120.400 0.048 0.000 3.168 132 D HA 0.123 4.778 4.640 0.026 0.000 0.219 132 D C -0.948 175.371 176.300 0.032 0.000 1.310 132 D CA 1.063 55.083 54.000 0.033 0.000 1.348 132 D CB 0.634 41.451 40.800 0.028 0.000 0.925 132 D HN -0.631 7.984 8.370 0.067 -0.205 0.185 133 Q N 1.156 120.976 119.800 0.034 0.000 2.788 133 Q HA 0.212 4.570 4.340 0.030 0.000 0.285 133 Q C -1.486 174.543 176.000 0.048 0.000 1.063 133 Q CA -0.439 55.384 55.803 0.033 0.000 0.958 133 Q CB 0.146 28.898 28.738 0.023 0.000 1.211 133 Q HN 0.110 8.399 8.270 0.033 0.000 0.478 134 D N 4.780 125.221 120.400 0.068 0.000 2.505 134 D HA 0.178 4.886 4.640 0.112 0.000 0.242 134 D C -0.212 176.141 176.300 0.088 0.000 1.136 134 D CA -0.115 53.953 54.000 0.113 0.000 0.954 134 D CB 0.107 41.026 40.800 0.198 0.000 1.002 134 D HN 0.146 8.552 8.370 0.060 0.000 0.512 135 E N 1.641 121.881 120.200 0.066 0.000 2.127 135 E HA -0.053 4.312 4.350 0.026 0.000 0.191 135 E C 0.714 177.342 176.600 0.046 0.000 0.964 135 E CA 1.870 58.295 56.400 0.041 0.000 0.832 135 E CB 0.403 30.120 29.700 0.029 0.000 0.790 135 E HN 0.047 8.445 8.360 0.063 0.000 0.465 136 Q N -1.400 118.442 119.800 0.069 0.000 2.253 136 Q HA 0.025 4.398 4.340 0.055 0.000 0.210 136 Q C -0.900 175.198 176.000 0.164 0.000 0.907 136 Q CA 0.365 56.217 55.803 0.082 0.000 0.948 136 Q CB 0.455 29.233 28.738 0.066 0.000 1.033 136 Q HN 0.018 8.333 8.270 0.075 0.000 0.471 137 F N 0.334 120.284 119.950 -0.000 0.000 2.607 137 F HA 0.184 4.711 4.527 -0.000 0.000 0.322 137 F C -2.793 173.007 175.800 -0.000 0.000 1.176 137 F CA -1.710 56.290 58.000 -0.000 0.000 0.977 137 F CB 1.784 40.784 39.000 -0.000 0.000 1.242 137 F HN -0.657 7.627 8.300 0.148 0.105 0.465 138 I N 1.131 121.335 120.570 -0.610 0.000 2.797 138 I HA 0.874 4.859 4.170 -0.566 -0.155 0.307 138 I C -2.059 173.362 176.117 -1.161 0.000 1.033 138 I CA -3.826 57.063 61.300 -0.684 0.000 1.071 138 I CB 1.281 39.101 38.000 -0.299 0.000 1.255 138 I HN -0.054 7.785 8.210 -0.618 0.000 0.445 139 P HA 0.129 4.191 4.420 -0.597 0.000 0.275 139 P C -1.694 175.469 177.300 -0.229 0.000 1.266 139 P CA -1.164 61.656 63.100 -0.467 0.000 0.793 139 P CB 0.623 32.243 31.700 -0.133 0.000 1.074 140 K N 0.348 120.703 120.400 -0.075 0.000 2.187 140 K HA -0.122 4.165 4.320 -0.055 0.000 0.242 140 K C -0.429 176.157 176.600 -0.024 0.000 1.179 140 K CA 0.281 56.547 56.287 -0.036 0.000 1.097 140 K CB -1.496 31.009 32.500 0.007 0.000 1.634 140 K HN 0.295 8.540 8.250 -0.007 0.000 0.335 141 G N 2.021 110.794 108.800 -0.045 0.000 4.212 141 G HA2 0.011 3.959 3.960 -0.019 0.000 0.199 141 G HA3 0.011 3.958 3.960 -0.022 0.000 0.199 141 G C -0.714 174.162 174.900 -0.039 0.000 0.986 141 G CA 0.605 45.687 45.100 -0.031 0.000 0.985 141 G HN -0.236 7.925 8.290 -0.076 0.084 0.378 142 c N 1.992 120.554 118.600 -0.063 0.000 3.688 142 c HA 0.087 4.631 4.570 -0.042 0.000 0.294 142 c C -0.182 173.877 174.090 -0.052 0.000 1.278 142 c CA 0.770 57.063 56.329 -0.059 0.000 1.778 142 c CB 0.049 42.511 42.510 -0.081 0.000 2.148 142 c HN -0.102 8.075 8.230 -0.088 0.000 0.473 143 S N 0.446 116.107 115.700 -0.064 0.000 2.520 143 S HA 0.159 4.606 4.470 -0.039 0.000 0.324 143 S C -0.439 174.128 174.600 -0.054 0.000 1.069 143 S CA -0.482 57.688 58.200 -0.051 0.000 1.121 143 S CB 0.332 63.503 63.200 -0.048 0.000 0.971 143 S HN 0.048 8.307 8.310 -0.086 0.000 0.463 144 K N 0.000 120.376 120.400 -0.040 0.000 0.000 144 K HA 0.000 4.294 4.320 -0.044 0.000 0.000 144 K CA 0.000 56.266 56.287 -0.035 0.000 0.000 144 K CB 0.000 32.485 32.500 -0.025 0.000 0.000 144 K HN 0.000 8.230 8.250 -0.034 0.000 0.000